1-(2-{[2-(cyclohexylsulfanyl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase ID: 569298
• Molecular Formular: C15H23N3OS
• Molecular Mass: 293.42762
• Monoisotopic Mass: 293.15618337
• SMILES: c1(c(nc(nc1)NCCSC1CCCCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCSC1CCCCC1
• InChI: InChI=1S/C15H23N3OS/c1-11-14(12(2)19)10-17-15(18-11)16-8-9-20-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: SDXLZQSTXXGSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(cyclohexylsulfanyl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{[2-(cyclohexylsulfanyl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone
• Synonyms: 1-(2-{[2-(cyclohexylthio)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.775019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2723432
• LogD (pH = 7.4): 2.274375
• Log P: 2.274401
• Molar Refractivity: 86.0949 cm^3
• Polarizability: 32.247005 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.33
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6